Found 58 hits Enz. Inhib. hit(s) with all data for entry = 50047181 Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50152595
(CHEMBL3780091)Show SMILES N[C@H]1CC[C@H](CC1)Nc1cc[nH]c(=O)c1-c1nc2ccccc2[nH]1 |r,wD:4.7,1.0,(6.49,7.98,;5.96,6.87,;4.42,6.74,;3.76,5.35,;4.64,4.09,;6.17,4.21,;6.83,5.6,;3.98,2.69,;4.85,1.43,;6.39,1.55,;7.26,.28,;6.61,-1.11,;5.07,-1.23,;4.54,-2.35,;4.2,.03,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,)| Show InChI InChI=1S/C18H21N5O/c19-11-5-7-12(8-6-11)21-15-9-10-20-18(24)16(15)17-22-13-3-1-2-4-14(13)23-17/h1-4,9-12H,5-8,19H2,(H,22,23)(H2,20,21,24)/t11-,12+ | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK1 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50355501
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r| Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1 | PDB
Reactome pathway
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DrugBank
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PC cid
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| DrugBank
PDB
Article
PubMed
| n/a | n/a | 0.120 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK2 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50152667
(CHEMBL3780636)Show SMILES CCN[C@H]1CC[C@H](CC1)Nc1cc[nH]c(=O)c1-c1nc2ccccc2[nH]1 |r,wD:6.9,3.2,(6.27,10.64,;5.74,9.53,;6.62,8.26,;5.96,6.87,;4.42,6.74,;3.76,5.35,;4.64,4.09,;6.17,4.21,;6.83,5.6,;3.98,2.69,;4.85,1.43,;6.39,1.55,;7.26,.28,;6.61,-1.11,;5.07,-1.23,;4.54,-2.35,;4.2,.03,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,)| Show InChI InChI=1S/C20H25N5O/c1-2-21-13-7-9-14(10-8-13)23-17-11-12-22-20(26)18(17)19-24-15-5-3-4-6-16(15)25-19/h3-6,11-14,21H,2,7-10H2,1H3,(H,24,25)(H2,22,23,26)/t13-,14+ | PDB
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK1 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK3
(Homo sapiens (Human)) | BDBM50193995
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r| Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1 | PDB
Reactome pathway
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PC cid
PC sid
PDB
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Patents
Similars
| Article
PubMed
| n/a | n/a | 0.350 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK3 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50152602
(CHEMBL3781442)Show SMILES N[C@H]1CC[C@H](CC1)Nc1cc[nH]c(=O)c1-c1nc2CC(CCc2[nH]1)C(F)F |r,wD:4.7,1.0,(6.49,7.98,;5.96,6.87,;4.42,6.74,;3.76,5.35,;4.64,4.09,;6.17,4.21,;6.83,5.6,;3.98,2.69,;4.85,1.43,;6.39,1.55,;7.26,.28,;6.61,-1.11,;5.07,-1.23,;4.54,-2.35,;4.2,.03,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,;-3.72,-1.53,;-3.72,-2.76,;-4.78,-.91,)| Show InChI InChI=1S/C19H25F2N5O/c20-17(21)10-1-6-13-15(9-10)26-18(25-13)16-14(7-8-23-19(16)27)24-12-4-2-11(22)3-5-12/h7-8,10-12,17H,1-6,9,22H2,(H,25,26)(H2,23,24,27)/t10?,11-,12+ | PDB
Reactome pathway
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK1 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50355501
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r| Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1 | PDB
Reactome pathway
KEGG
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DrugBank
MCE
PC cid
PC sid
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UniChem
Patents
Similars
| DrugBank
Article
PubMed
| n/a | n/a | 0.430 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK1 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50152666
(CHEMBL3781359)Show SMILES FCCN[C@H]1CC[C@H](CC1)Nc1cc[nH]c(=O)c1-c1nc2ccccc2[nH]1 |r,wD:7.10,4.3,(5.7,11.93,;6.4,10.92,;5.74,9.53,;6.62,8.26,;5.96,6.87,;4.42,6.74,;3.76,5.35,;4.64,4.09,;6.17,4.21,;6.83,5.6,;3.98,2.69,;4.85,1.43,;6.39,1.55,;7.26,.28,;6.61,-1.11,;5.07,-1.23,;4.54,-2.35,;4.2,.03,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,)| Show InChI InChI=1S/C20H24FN5O/c21-10-12-22-13-5-7-14(8-6-13)24-17-9-11-23-20(27)18(17)19-25-15-3-1-2-4-16(15)26-19/h1-4,9,11,13-14,22H,5-8,10,12H2,(H,25,26)(H2,23,24,27)/t13-,14+ | PDB
Reactome pathway
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GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK1 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50152668
(CHEMBL3779913)Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cc[nH]c(=O)c1-c1nc2ccccc2[nH]1 |r,wU:1.0,wD:4.7,(6.49,7.98,;5.96,6.87,;6.83,5.6,;6.17,4.21,;4.64,4.09,;3.76,5.35,;4.42,6.74,;3.98,2.69,;4.85,1.43,;6.39,1.55,;7.26,.28,;6.61,-1.11,;5.07,-1.23,;4.54,-2.35,;4.2,.03,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,)| Show InChI InChI=1S/C18H21N5O/c19-11-5-7-12(8-6-11)21-15-9-10-20-18(24)16(15)17-22-13-3-1-2-4-14(13)23-17/h1-4,9-12H,5-8,19H2,(H,22,23)(H2,20,21,24)/t11-,12- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK1 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50152665
(CHEMBL3781394)Show SMILES FC(F)CN[C@H]1CC[C@H](CC1)Nc1cc[nH]c(=O)c1-c1nc2ccccc2[nH]1 |r,wD:8.11,5.4,(5.7,11.93,;6.4,10.92,;7.63,11.02,;5.74,9.53,;6.62,8.26,;5.96,6.87,;4.42,6.74,;3.76,5.35,;4.64,4.09,;6.17,4.21,;6.83,5.6,;3.98,2.69,;4.85,1.43,;6.39,1.55,;7.26,.28,;6.61,-1.11,;5.07,-1.23,;4.54,-2.35,;4.2,.03,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,)| Show InChI InChI=1S/C20H23F2N5O/c21-17(22)11-24-12-5-7-13(8-6-12)25-16-9-10-23-20(28)18(16)19-26-14-3-1-2-4-15(14)27-19/h1-4,9-10,12-13,17,24H,5-8,11H2,(H,26,27)(H2,23,25,28)/t12-,13+ | PDB
Reactome pathway
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK1 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Non-receptor tyrosine-protein kinase TYK2
(Homo sapiens (Human)) | BDBM50355501
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r| Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1 | PDB
KEGG
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PC cid
PC sid
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| Article
PubMed
| n/a | n/a | 0.720 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of TYK2 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50152601
(CHEMBL3780467)Show SMILES COC(=O)C1CCc2[nH]c(nc2C1)-c1c(N[C@@H]2CC[C@H](N)CC2)cc[nH]c1=O |r,wD:16.17,19.21,(-4.79,-3.68,;-3.72,-3.07,;-3.72,-1.53,;-4.78,-.91,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;4.2,.03,;4.85,1.43,;3.98,2.69,;4.64,4.09,;3.76,5.35,;4.42,6.74,;5.96,6.87,;6.49,7.98,;6.83,5.6,;6.17,4.21,;6.39,1.55,;7.26,.28,;6.61,-1.11,;5.07,-1.23,;4.54,-2.35,)| Show InChI InChI=1S/C20H27N5O3/c1-28-20(27)11-2-7-14-16(10-11)25-18(24-14)17-15(8-9-22-19(17)26)23-13-5-3-12(21)4-6-13/h8-9,11-13H,2-7,10,21H2,1H3,(H,24,25)(H2,22,23,26)/t11?,12-,13+ | PDB
Reactome pathway
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antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK1 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50152607
(CHEMBL3780230)Show SMILES COCCN[C@H]1CC[C@H](CC1)Nc1cc[nH]c(=O)c1-c1nc2ccccc2[nH]1 |r,wD:8.11,5.4,(6.05,13.3,;5.53,12.19,;6.4,10.92,;5.74,9.53,;6.62,8.26,;5.96,6.87,;4.42,6.74,;3.76,5.35,;4.64,4.09,;6.17,4.21,;6.83,5.6,;3.98,2.69,;4.85,1.43,;6.39,1.55,;7.26,.28,;6.61,-1.11,;5.07,-1.23,;4.54,-2.35,;4.2,.03,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,)| Show InChI InChI=1S/C21H27N5O2/c1-28-13-12-22-14-6-8-15(9-7-14)24-18-10-11-23-21(27)19(18)20-25-16-4-2-3-5-17(16)26-20/h2-5,10-11,14-15,22H,6-9,12-13H2,1H3,(H,25,26)(H2,23,24,27)/t14-,15+ | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK1 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50152603
(CHEMBL3780299)Show SMILES N[C@H]1CC[C@H](CC1)Nc1cc[nH]c(=O)c1-c1nc2CCCCc2[nH]1 |r,wD:4.7,1.0,(6.49,7.98,;5.96,6.87,;4.42,6.74,;3.76,5.35,;4.64,4.09,;6.17,4.21,;6.83,5.6,;3.98,2.69,;4.85,1.43,;6.39,1.55,;7.26,.28,;6.61,-1.11,;5.07,-1.23,;4.54,-2.35,;4.2,.03,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,)| Show InChI InChI=1S/C18H25N5O/c19-11-5-7-12(8-6-11)21-15-9-10-20-18(24)16(15)17-22-13-3-1-2-4-14(13)23-17/h9-12H,1-8,19H2,(H,22,23)(H2,20,21,24)/t11-,12+ | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.900 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK1 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50152600
(CHEMBL3779939)Show SMILES N[C@H]1CC[C@H](CC1)Nc1cc[nH]c(=O)c1-c1nc2CC(CCc2[nH]1)C(O)=O |r,wD:4.7,1.0,(6.49,7.98,;5.96,6.87,;4.42,6.74,;3.76,5.35,;4.64,4.09,;6.17,4.21,;6.83,5.6,;3.98,2.69,;4.85,1.43,;6.39,1.55,;7.26,.28,;6.61,-1.11,;5.07,-1.23,;4.54,-2.35,;4.2,.03,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,;-3.72,-1.53,;-4.78,-.91,;-3.72,-2.76,)| Show InChI InChI=1S/C19H25N5O3/c20-11-2-4-12(5-3-11)22-14-7-8-21-18(25)16(14)17-23-13-6-1-10(19(26)27)9-15(13)24-17/h7-8,10-12H,1-6,9,20H2,(H,23,24)(H,26,27)(H2,21,22,25)/t10?,11-,12+ | PDB
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Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK1 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50193995
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r| Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1 | PDB
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Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK1 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50193995
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r| Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1 | PDB
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Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK2 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Non-receptor tyrosine-protein kinase TYK2
(Homo sapiens (Human)) | BDBM50152595
(CHEMBL3780091)Show SMILES N[C@H]1CC[C@H](CC1)Nc1cc[nH]c(=O)c1-c1nc2ccccc2[nH]1 |r,wD:4.7,1.0,(6.49,7.98,;5.96,6.87,;4.42,6.74,;3.76,5.35,;4.64,4.09,;6.17,4.21,;6.83,5.6,;3.98,2.69,;4.85,1.43,;6.39,1.55,;7.26,.28,;6.61,-1.11,;5.07,-1.23,;4.54,-2.35,;4.2,.03,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,)| Show InChI InChI=1S/C18H21N5O/c19-11-5-7-12(8-6-11)21-15-9-10-20-18(24)16(15)17-22-13-3-1-2-4-14(13)23-17/h1-4,9-12H,5-8,19H2,(H,22,23)(H2,20,21,24)/t11-,12+ | PDB
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Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of TYK2 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50152671
(CHEMBL3781196)Show InChI InChI=1S/C17H19N5O/c23-17-15(16-21-12-3-1-2-4-13(12)22-16)14(7-10-19-17)20-11-5-8-18-9-6-11/h1-4,7,10-11,18H,5-6,8-9H2,(H,21,22)(H2,19,20,23) | PDB
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| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK1 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50152596
(CHEMBL3781427)Show InChI InChI=1S/C17H18N4O2/c22-17-15(16-20-12-3-1-2-4-13(12)21-16)14(5-8-18-17)19-11-6-9-23-10-7-11/h1-5,8,11H,6-7,9-10H2,(H,20,21)(H2,18,19,22) | PDB
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Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK1 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50152608
(CHEMBL3780647)Show SMILES FC(F)(F)CN[C@H]1CC[C@H](CC1)Nc1cc[nH]c(=O)c1-c1nc2ccccc2[nH]1 |r,wD:9.12,6.5,(5.7,11.93,;6.4,10.92,;7.63,11.02,;6.93,12.03,;5.74,9.53,;6.62,8.26,;5.96,6.87,;4.42,6.74,;3.76,5.35,;4.64,4.09,;6.17,4.21,;6.83,5.6,;3.98,2.69,;4.85,1.43,;6.39,1.55,;7.26,.28,;6.61,-1.11,;5.07,-1.23,;4.54,-2.35,;4.2,.03,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,)| Show InChI InChI=1S/C20H22F3N5O/c21-20(22,23)11-25-12-5-7-13(8-6-12)26-16-9-10-24-19(29)17(16)18-27-14-3-1-2-4-15(14)28-18/h1-4,9-10,12-13,25H,5-8,11H2,(H,27,28)(H2,24,26,29)/t12-,13+ | PDB
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| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK1 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
NUAK family SNF1-like kinase 1
(Homo sapiens (Human)) | BDBM50152595
(CHEMBL3780091)Show SMILES N[C@H]1CC[C@H](CC1)Nc1cc[nH]c(=O)c1-c1nc2ccccc2[nH]1 |r,wD:4.7,1.0,(6.49,7.98,;5.96,6.87,;4.42,6.74,;3.76,5.35,;4.64,4.09,;6.17,4.21,;6.83,5.6,;3.98,2.69,;4.85,1.43,;6.39,1.55,;7.26,.28,;6.61,-1.11,;5.07,-1.23,;4.54,-2.35,;4.2,.03,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,)| Show InChI InChI=1S/C18H21N5O/c19-11-5-7-12(8-6-11)21-15-9-10-20-18(24)16(15)17-22-13-3-1-2-4-14(13)23-17/h1-4,9-12H,5-8,19H2,(H,22,23)(H2,20,21,24)/t11-,12+ | KEGG
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| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of NUAK1 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase BRSK1
(Homo sapiens (Human)) | BDBM50152595
(CHEMBL3780091)Show SMILES N[C@H]1CC[C@H](CC1)Nc1cc[nH]c(=O)c1-c1nc2ccccc2[nH]1 |r,wD:4.7,1.0,(6.49,7.98,;5.96,6.87,;4.42,6.74,;3.76,5.35,;4.64,4.09,;6.17,4.21,;6.83,5.6,;3.98,2.69,;4.85,1.43,;6.39,1.55,;7.26,.28,;6.61,-1.11,;5.07,-1.23,;4.54,-2.35,;4.2,.03,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,)| Show InChI InChI=1S/C18H21N5O/c19-11-5-7-12(8-6-11)21-15-9-10-20-18(24)16(15)17-22-13-3-1-2-4-14(13)23-17/h1-4,9-12H,5-8,19H2,(H,22,23)(H2,20,21,24)/t11-,12+ | PDB
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| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of BRSK1 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK3
(Homo sapiens (Human)) | BDBM50152595
(CHEMBL3780091)Show SMILES N[C@H]1CC[C@H](CC1)Nc1cc[nH]c(=O)c1-c1nc2ccccc2[nH]1 |r,wD:4.7,1.0,(6.49,7.98,;5.96,6.87,;4.42,6.74,;3.76,5.35,;4.64,4.09,;6.17,4.21,;6.83,5.6,;3.98,2.69,;4.85,1.43,;6.39,1.55,;7.26,.28,;6.61,-1.11,;5.07,-1.23,;4.54,-2.35,;4.2,.03,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,)| Show InChI InChI=1S/C18H21N5O/c19-11-5-7-12(8-6-11)21-15-9-10-20-18(24)16(15)17-22-13-3-1-2-4-14(13)23-17/h1-4,9-12H,5-8,19H2,(H,22,23)(H2,20,21,24)/t11-,12+ | PDB
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| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK3 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK3
(Homo sapiens (Human)) | BDBM50355501
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r| Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1 | PDB
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| n/a | n/a | 2.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK3 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50152595
(CHEMBL3780091)Show SMILES N[C@H]1CC[C@H](CC1)Nc1cc[nH]c(=O)c1-c1nc2ccccc2[nH]1 |r,wD:4.7,1.0,(6.49,7.98,;5.96,6.87,;4.42,6.74,;3.76,5.35,;4.64,4.09,;6.17,4.21,;6.83,5.6,;3.98,2.69,;4.85,1.43,;6.39,1.55,;7.26,.28,;6.61,-1.11,;5.07,-1.23,;4.54,-2.35,;4.2,.03,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,)| Show InChI InChI=1S/C18H21N5O/c19-11-5-7-12(8-6-11)21-15-9-10-20-18(24)16(15)17-22-13-3-1-2-4-14(13)23-17/h1-4,9-12H,5-8,19H2,(H,22,23)(H2,20,21,24)/t11-,12+ | PDB
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| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK1 in human PBMC cells assessed as inhibition of IL-6-induced MCP1 secretion |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50152606
(CHEMBL3781767)Show SMILES CNC(=O)c1c[nH]c(n1)-c1c(N[C@@H]2CC[C@H](N)CC2)cc[nH]c1=O |r,wU:12.12,15.16,(-3.94,7.5,;-3.21,6.5,;-1.68,6.67,;-1.19,7.8,;-.77,5.43,;.77,5.43,;1.24,3.97,;,3.08,;-1.25,3.96,;,1.54,;-1.33,.77,;-2.67,1.54,;-4,.77,;-5.34,1.53,;-6.67,.76,;-6.67,-.78,;-7.73,-1.4,;-5.33,-1.55,;-4,-.77,;-1.33,-.77,;,-1.54,;1.33,-.77,;1.33,.77,;2.4,1.39,)| Show InChI InChI=1S/C16H22N6O2/c1-18-15(23)12-8-20-14(22-12)13-11(6-7-19-16(13)24)21-10-4-2-9(17)3-5-10/h6-10H,2-5,17H2,1H3,(H,18,23)(H,20,22)(H2,19,21,24)/t9-,10+ | PDB
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| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK1 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50152669
(CHEMBL3779924)Show SMILES N[C@@H]1CC[C@@H](C1)Nc1cc[nH]c(=O)c1-c1nc2ccccc2[nH]1 |r| Show InChI InChI=1S/C17H19N5O/c18-10-5-6-11(9-10)20-14-7-8-19-17(23)15(14)16-21-12-3-1-2-4-13(12)22-16/h1-4,7-8,10-11H,5-6,9,18H2,(H,21,22)(H2,19,20,23)/t10-,11+/m1/s1 | PDB
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| n/a | n/a | 3.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK1 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase SIK2
(Homo sapiens (Human)) | BDBM50152595
(CHEMBL3780091)Show SMILES N[C@H]1CC[C@H](CC1)Nc1cc[nH]c(=O)c1-c1nc2ccccc2[nH]1 |r,wD:4.7,1.0,(6.49,7.98,;5.96,6.87,;4.42,6.74,;3.76,5.35,;4.64,4.09,;6.17,4.21,;6.83,5.6,;3.98,2.69,;4.85,1.43,;6.39,1.55,;7.26,.28,;6.61,-1.11,;5.07,-1.23,;4.54,-2.35,;4.2,.03,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,)| Show InChI InChI=1S/C18H21N5O/c19-11-5-7-12(8-6-11)21-15-9-10-20-18(24)16(15)17-22-13-3-1-2-4-14(13)23-17/h1-4,9-12H,5-8,19H2,(H,22,23)(H2,20,21,24)/t11-,12+ | UniProtKB/SwissProt
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of SNF1LK2 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50152595
(CHEMBL3780091)Show SMILES N[C@H]1CC[C@H](CC1)Nc1cc[nH]c(=O)c1-c1nc2ccccc2[nH]1 |r,wD:4.7,1.0,(6.49,7.98,;5.96,6.87,;4.42,6.74,;3.76,5.35,;4.64,4.09,;6.17,4.21,;6.83,5.6,;3.98,2.69,;4.85,1.43,;6.39,1.55,;7.26,.28,;6.61,-1.11,;5.07,-1.23,;4.54,-2.35,;4.2,.03,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,)| Show InChI InChI=1S/C18H21N5O/c19-11-5-7-12(8-6-11)21-15-9-10-20-18(24)16(15)17-22-13-3-1-2-4-14(13)23-17/h1-4,9-12H,5-8,19H2,(H,22,23)(H2,20,21,24)/t11-,12+ | PDB
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK2 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Receptor-type tyrosine-protein kinase FLT3
(Homo sapiens (Human)) | BDBM50152595
(CHEMBL3780091)Show SMILES N[C@H]1CC[C@H](CC1)Nc1cc[nH]c(=O)c1-c1nc2ccccc2[nH]1 |r,wD:4.7,1.0,(6.49,7.98,;5.96,6.87,;4.42,6.74,;3.76,5.35,;4.64,4.09,;6.17,4.21,;6.83,5.6,;3.98,2.69,;4.85,1.43,;6.39,1.55,;7.26,.28,;6.61,-1.11,;5.07,-1.23,;4.54,-2.35,;4.2,.03,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,)| Show InChI InChI=1S/C18H21N5O/c19-11-5-7-12(8-6-11)21-15-9-10-20-18(24)16(15)17-22-13-3-1-2-4-14(13)23-17/h1-4,9-12H,5-8,19H2,(H,22,23)(H2,20,21,24)/t11-,12+ | PDB
NCI pathway
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| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of FLT3 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50152596
(CHEMBL3781427)Show InChI InChI=1S/C17H18N4O2/c22-17-15(16-20-12-3-1-2-4-13(12)21-16)14(5-8-18-17)19-11-6-9-23-10-7-11/h1-5,8,11H,6-7,9-10H2,(H,20,21)(H2,18,19,22) | PDB
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| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK2 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50152673
(CHEMBL3780485)Show SMILES O=c1[nH]ccc(NC2CCN(Cc3ccccc3)CC2)c1-c1nc2ccccc2[nH]1 Show InChI InChI=1S/C24H25N5O/c30-24-22(23-27-19-8-4-5-9-20(19)28-23)21(10-13-25-24)26-18-11-14-29(15-12-18)16-17-6-2-1-3-7-17/h1-10,13,18H,11-12,14-16H2,(H,27,28)(H2,25,26,30) | PDB
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| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK1 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50152672
(CHEMBL3781791)Show SMILES O=C(Nc1ccccc1)N1CCC(CC1)Nc1cc[nH]c(=O)c1-c1nc2ccccc2[nH]1 Show InChI InChI=1S/C24H24N6O2/c31-23-21(22-28-18-8-4-5-9-19(18)29-22)20(10-13-25-23)26-17-11-14-30(15-12-17)24(32)27-16-6-2-1-3-7-16/h1-10,13,17H,11-12,14-15H2,(H,27,32)(H,28,29)(H2,25,26,31) | PDB
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| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK1 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
5'-AMP-activated protein kinase catalytic subunit alpha-1
(Homo sapiens (Human)) | BDBM50152595
(CHEMBL3780091)Show SMILES N[C@H]1CC[C@H](CC1)Nc1cc[nH]c(=O)c1-c1nc2ccccc2[nH]1 |r,wD:4.7,1.0,(6.49,7.98,;5.96,6.87,;4.42,6.74,;3.76,5.35,;4.64,4.09,;6.17,4.21,;6.83,5.6,;3.98,2.69,;4.85,1.43,;6.39,1.55,;7.26,.28,;6.61,-1.11,;5.07,-1.23,;4.54,-2.35,;4.2,.03,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,)| Show InChI InChI=1S/C18H21N5O/c19-11-5-7-12(8-6-11)21-15-9-10-20-18(24)16(15)17-22-13-3-1-2-4-14(13)23-17/h1-4,9-12H,5-8,19H2,(H,22,23)(H2,20,21,24)/t11-,12+ | PDB
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| n/a | n/a | 5.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of AMPKa1 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50152605
(CHEMBL3780977)Show SMILES Cc1[nH]c(nc1-c1ccccc1)-c1c(N[C@@H]2CC[C@H](N)CC2)cc[nH]c1=O |r,wU:15.16,18.20,(1.49,6.43,;.77,5.43,;1.24,3.97,;,3.08,;-1.25,3.96,;-.77,5.43,;-1.68,6.67,;-1.17,8.12,;-2.16,9.29,;-3.68,9.01,;-4.2,7.56,;-3.2,6.39,;,1.54,;-1.33,.77,;-2.67,1.54,;-4,.77,;-5.34,1.53,;-6.67,.76,;-6.67,-.78,;-7.73,-1.4,;-5.33,-1.55,;-4,-.77,;-1.33,-.77,;,-1.54,;1.33,-.77,;1.33,.77,;2.4,1.39,)| Show InChI InChI=1S/C21H25N5O/c1-13-19(14-5-3-2-4-6-14)26-20(24-13)18-17(11-12-23-21(18)27)25-16-9-7-15(22)8-10-16/h2-6,11-12,15-16H,7-10,22H2,1H3,(H,24,26)(H2,23,25,27)/t15-,16+ | PDB
Reactome pathway
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| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK1 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50152599
(CHEMBL3781476)Show SMILES CC(C)(CNC(=O)OC(C)(C)C)CNc1cc[nH]c(=O)c1-c1nc2CCCCc2[nH]1 Show InChI InChI=1S/C22H33N5O3/c1-21(2,3)30-20(29)25-13-22(4,5)12-24-16-10-11-23-19(28)17(16)18-26-14-8-6-7-9-15(14)27-18/h10-11H,6-9,12-13H2,1-5H3,(H,25,29)(H,26,27)(H2,23,24,28) | PDB
Reactome pathway
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| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK1 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Non-receptor tyrosine-protein kinase TYK2
(Homo sapiens (Human)) | BDBM50152601
(CHEMBL3780467)Show SMILES COC(=O)C1CCc2[nH]c(nc2C1)-c1c(N[C@@H]2CC[C@H](N)CC2)cc[nH]c1=O |r,wD:16.17,19.21,(-4.79,-3.68,;-3.72,-3.07,;-3.72,-1.53,;-4.78,-.91,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;4.2,.03,;4.85,1.43,;3.98,2.69,;4.64,4.09,;3.76,5.35,;4.42,6.74,;5.96,6.87,;6.49,7.98,;6.83,5.6,;6.17,4.21,;6.39,1.55,;7.26,.28,;6.61,-1.11,;5.07,-1.23,;4.54,-2.35,)| Show InChI InChI=1S/C20H27N5O3/c1-28-20(27)11-2-7-14-16(10-11)25-18(24-14)17-15(8-9-22-19(17)26)23-13-5-3-12(21)4-6-13/h8-9,11-13H,2-7,10,21H2,1H3,(H,24,25)(H2,22,23,26)/t11?,12-,13+ | PDB
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| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of TYK2 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50152598
(CHEMBL3780249)Show SMILES CC(C)(C)OC(=O)NCC(C)(CN)CNc1cc[nH]c(=O)c1-c1nc2CCCCc2[nH]1 Show InChI InChI=1S/C22H34N6O3/c1-21(2,3)31-20(30)26-13-22(4,11-23)12-25-16-9-10-24-19(29)17(16)18-27-14-7-5-6-8-15(14)28-18/h9-10H,5-8,11-13,23H2,1-4H3,(H,26,30)(H,27,28)(H2,24,25,29) | PDB
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| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK1 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50355501
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r| Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1 | PDB
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Article
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| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK2 in human CD34+ cells assessed as inhibition of EPO-mediated cell proliferation |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Platelet-derived growth factor receptor alpha
(Homo sapiens (Human)) | BDBM50152595
(CHEMBL3780091)Show SMILES N[C@H]1CC[C@H](CC1)Nc1cc[nH]c(=O)c1-c1nc2ccccc2[nH]1 |r,wD:4.7,1.0,(6.49,7.98,;5.96,6.87,;4.42,6.74,;3.76,5.35,;4.64,4.09,;6.17,4.21,;6.83,5.6,;3.98,2.69,;4.85,1.43,;6.39,1.55,;7.26,.28,;6.61,-1.11,;5.07,-1.23,;4.54,-2.35,;4.2,.03,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,)| Show InChI InChI=1S/C18H21N5O/c19-11-5-7-12(8-6-11)21-15-9-10-20-18(24)16(15)17-22-13-3-1-2-4-14(13)23-17/h1-4,9-12H,5-8,19H2,(H,22,23)(H2,20,21,24)/t11-,12+ | PDB
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| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of PDGFRA (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Non-receptor tyrosine-protein kinase TYK2
(Homo sapiens (Human)) | BDBM50152596
(CHEMBL3781427)Show InChI InChI=1S/C17H18N4O2/c22-17-15(16-20-12-3-1-2-4-13(12)21-16)14(5-8-18-17)19-11-6-9-23-10-7-11/h1-5,8,11H,6-7,9-10H2,(H,20,21)(H2,18,19,22) | PDB
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PubMed
| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of TYK2 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50152674
(CHEMBL3780897)Show SMILES CC(=O)N1CCC(CC1)Nc1cc[nH]c(=O)c1-c1nc2ccccc2[nH]1 Show InChI InChI=1S/C19H21N5O2/c1-12(25)24-10-7-13(8-11-24)21-16-6-9-20-19(26)17(16)18-22-14-4-2-3-5-15(14)23-18/h2-6,9,13H,7-8,10-11H2,1H3,(H,22,23)(H2,20,21,26) | PDB
Reactome pathway
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PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK1 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Non-receptor tyrosine-protein kinase TYK2
(Homo sapiens (Human)) | BDBM50193995
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r| Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1 | PDB
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Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of TYK2 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50152604
(CHEMBL3781636)Show SMILES Cc1[nH]c(nc1-c1cnn(C)c1)-c1c(N[C@@H]2CC[C@H](N)CC2)cc[nH]c1=O |r,wU:15.16,18.20,(1.49,6.43,;.77,5.43,;1.24,3.97,;,3.08,;-1.25,3.96,;-.77,5.43,;-1.68,6.67,;-3.2,6.53,;-3.79,7.95,;-2.62,8.95,;-2.72,10.18,;-1.31,8.15,;,1.54,;-1.33,.77,;-2.67,1.54,;-4,.77,;-5.34,1.53,;-6.67,.76,;-6.67,-.78,;-7.73,-1.4,;-5.33,-1.55,;-4,-.77,;-1.33,-.77,;,-1.54,;1.33,-.77,;1.33,.77,;2.4,1.39,)| Show InChI InChI=1S/C19H25N7O/c1-11-17(12-9-22-26(2)10-12)25-18(23-11)16-15(7-8-21-19(16)27)24-14-5-3-13(20)4-6-14/h7-10,13-14H,3-6,20H2,1-2H3,(H,23,25)(H2,21,24,27)/t13-,14+ | PDB
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Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK1 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK3
(Homo sapiens (Human)) | BDBM50152596
(CHEMBL3781427)Show InChI InChI=1S/C17H18N4O2/c22-17-15(16-20-12-3-1-2-4-13(12)21-16)14(5-8-18-17)19-11-6-9-23-10-7-11/h1-5,8,11H,6-7,9-10H2,(H,20,21)(H2,18,19,22) | PDB
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| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK3 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK3
(Homo sapiens (Human)) | BDBM50152601
(CHEMBL3780467)Show SMILES COC(=O)C1CCc2[nH]c(nc2C1)-c1c(N[C@@H]2CC[C@H](N)CC2)cc[nH]c1=O |r,wD:16.17,19.21,(-4.79,-3.68,;-3.72,-3.07,;-3.72,-1.53,;-4.78,-.91,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;4.2,.03,;4.85,1.43,;3.98,2.69,;4.64,4.09,;3.76,5.35,;4.42,6.74,;5.96,6.87,;6.49,7.98,;6.83,5.6,;6.17,4.21,;6.39,1.55,;7.26,.28,;6.61,-1.11,;5.07,-1.23,;4.54,-2.35,)| Show InChI InChI=1S/C20H27N5O3/c1-28-20(27)11-2-7-14-16(10-11)25-18(24-14)17-15(8-9-22-19(17)26)23-13-5-3-12(21)4-6-13/h8-9,11-13H,2-7,10,21H2,1H3,(H,24,25)(H2,22,23,26)/t11?,12-,13+ | PDB
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| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK3 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50152597
(CHEMBL3782012)Show SMILES CS(=O)(=O)c1ccc(Nc2nn(cc2C(N)=O)C2CCOCC2)cc1 Show InChI InChI=1S/C16H20N4O4S/c1-25(22,23)13-4-2-11(3-5-13)18-16-14(15(17)21)10-20(19-16)12-6-8-24-9-7-12/h2-5,10,12H,6-9H2,1H3,(H2,17,21)(H,18,19) | PDB
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| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK1 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50152670
(CHEMBL3781876)Show InChI InChI=1S/C17H19N5O/c23-17-15(16-21-12-5-1-2-6-13(12)22-16)14(7-9-19-17)20-11-4-3-8-18-10-11/h1-2,5-7,9,11,18H,3-4,8,10H2,(H,21,22)(H2,19,20,23) | PDB
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| n/a | n/a | 26 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK1 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50152601
(CHEMBL3780467)Show SMILES COC(=O)C1CCc2[nH]c(nc2C1)-c1c(N[C@@H]2CC[C@H](N)CC2)cc[nH]c1=O |r,wD:16.17,19.21,(-4.79,-3.68,;-3.72,-3.07,;-3.72,-1.53,;-4.78,-.91,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;4.2,.03,;4.85,1.43,;3.98,2.69,;4.64,4.09,;3.76,5.35,;4.42,6.74,;5.96,6.87,;6.49,7.98,;6.83,5.6,;6.17,4.21,;6.39,1.55,;7.26,.28,;6.61,-1.11,;5.07,-1.23,;4.54,-2.35,)| Show InChI InChI=1S/C20H27N5O3/c1-28-20(27)11-2-7-14-16(10-11)25-18(24-14)17-15(8-9-22-19(17)26)23-13-5-3-12(21)4-6-13/h8-9,11-13H,2-7,10,21H2,1H3,(H,24,25)(H2,22,23,26)/t11?,12-,13+ | PDB
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| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK2 (unknown origin) |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50355501
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r| Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1 | PDB
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| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of JAK1 in human PBMC cells assessed as inhibition of IL-6-induced MCP1 secretion |
Bioorg Med Chem Lett 26: 1803-8 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.035
BindingDB Entry DOI: 10.7270/Q23B6203 |
More data for this
Ligand-Target Pair | |
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